GENERAL INFO

Title: 000089025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -704.342880709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4370 4.9203 -0.8463 5.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7492 -87.4912 -84.6234 -7.0880 5.4386 -3.9001

JOB |

Energies

Energy Value Units
SCF Done: -704.342853038 Eh
Zero-point correction 0.191838 Eh
Thermal correction to Energy 0.205907 Eh
Thermal correction to Enthalpy 0.206851 Eh
Thermal correction to Gibbs Free Energy 0.149771 Eh
Sum of electronic and zero-point Energies -704.151015 Eh
Sum of electronic and thermal Energies -704.136946 Eh
Sum of electronic and thermal Enthalpies -704.136002 Eh
Sum of electronic and thermal Free Energies -704.193082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5369 4.9335 0.3004 5.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0101 -86.9562 -85.4479 6.4296 4.9802 4.2788

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